Gaussian 09 GINC-KIMIK2102 CBGUSER 000158169 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2215999999998 0 1 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23042.inp" -scrdir="/scratch/" chk=000158169.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 19 24 20 25 17 5 11 16 16 17 41 8 9 10 11 12 26 27 13 28 29 30 31 32 14 33 34 35 36 37 38 15 39 16 40 18 19 20 21 22 23 42 23 43 44 45 46 47 48 49 50 1.3631 1.4258 1.3631 1.4258 1.2262 1.3601 1.3275 1.35 1.3987 1.387 1.0167 1.5671 1.5671 1.5497 1.5413 1.5266 1.0974 1.0985 1.5265 1.0986 1.097 1.0953 1.0959 1.0953 1.3556 1.0935 1.0933 1.0953 1.0938 1.0953 1.0933 1.3838 1.0824 1.3804 1.0766 1.487 1.3809 1.3808 1.395 1.3948 1.3948 1.0867 1.3949 1.0867 1.0861 1.0941 1.0942 1.0933 1.0942 1.0934 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 20 5 4 16 16 17 8 8 8 9 9 10 7 7 7 12 12 26 7 7 7 13 13 28 7 7 7 30 30 31 4 4 7 8 8 8 33 33 34 9 9 9 36 36 37 11 11 15 14 14 16 5 5 6 3 3 6 17 17 19 1 1 18 2 2 18 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 2 2 2 48 48 49 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 11 16 17 41 41 9 10 11 10 11 11 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 7 14 14 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 6 15 15 6 18 18 19 20 20 18 21 21 18 22 22 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.0012 116.9981 117.2046 119.171 125.7962 115.309 118.894 106.8359 107.9916 109.9982 107.9502 110.0251 113.7781 115.7728 110.4021 109.086 107.8076 107.8442 105.4006 115.7722 108.9718 110.6502 107.5318 108.0055 105.3655 111.8404 111.2439 111.9615 107.6294 106.1841 107.7074 115.0957 126.7518 118.1525 111.9627 111.7482 109.6324 108.5643 107.4558 107.2771 111.8047 109.6615 111.7637 107.592 108.6366 107.1898 116.0441 124.1971 119.7588 117.9073 114.7279 127.3648 119.0049 122.9212 118.074 128.1216 117.4828 114.3814 118.9777 118.9736 122.0487 122.0119 119.0146 118.9735 122.0275 118.9987 118.9737 120.0021 120.4107 119.5872 120.009 120.423 119.568 119.9929 120.0084 119.9987 109.1476 112.4509 108.3542 109.2923 108.7117 108.8128 109.1862 108.3482 112.4244 108.7061 109.308 108.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 24 24 19 19 19 25 25 20 20 20 11 5 5 4 4 17 17 41 41 16 16 41 41 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 7 7 11 11 39 39 14 14 40 40 3 3 6 6 17 17 20 20 17 17 19 19 1 1 18 18 2 2 18 18 19 19 42 42 20 20 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 20 20 25 25 25 5 11 11 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 21 45 46 47 18 22 48 49 50 16 7 14 6 15 5 15 5 15 3 18 3 18 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 4 14 4 14 4 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 5 6 5 6 19 20 19 20 1 21 1 21 2 22 2 22 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -89.9941 90.0876 -90.0856 31.3734 151.6858 90.0015 -89.9175 89.1057 -152.6542 -32.3826 0.0083 -179.9622 -0.0073 -179.9686 -0.0072 179.9916 0.0284 -0.3433 179.6934 0.0129 178.5955 -179.6412 -1.0586 -177.6322 -54.8179 60.5555 66.4667 -170.7189 -55.3455 -58.2358 64.5785 179.9519 -177.8329 -56.5203 58.8835 -61.9043 59.4083 174.8121 62.7881 -175.8993 -60.4955 -62.0687 58.3208 178.8933 -177.239 -56.8495 63.723 60.3439 -179.2666 -58.694 121.2581 -58.7009 -121.3103 58.7307 -0.0429 179.9981 59.4664 -62.5703 178.6271 -64.7062 173.2572 54.4546 -178.0613 59.902 -58.9006 -57.355 -176.605 64.6726 -179.4365 61.3134 -57.409 67.3055 -51.9445 -170.6669 0.0044 -179.8807 179.958 0.0729 -0.0024 -179.9714 179.8881 -0.0809 0.0041 179.9658 179.9687 -0.0696 -91.2515 88.755 90.0054 -89.9881 0.0767 179.995 -179.9301 -0.0118 0.0836 -179.9975 -179.9097 0.0093 179.9277 -0.0256 0.007 -179.9464 179.9195 -0.1013 -0.002 179.9772 0.0 -179.9907 179.9537 -0.037 -0.0025 179.9882 -179.9819 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16471 LenP2D= 50516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00252 0.00261 0.00355 0.00387 0.00439 0.00472 0.00517 0.01206 0.01344 0.01415 0.01739 0.01869 0.01976 0.02004 0.02043 0.02130 0.02157 0.02164 0.02178 0.02204 0.02215 0.02268 0.02307 0.02336 0.02361 0.02444 0.02583 0.02847 0.02866 0.03431 0.03551 0.04297 0.04723 0.04778 0.05045 0.05331 0.05409 0.05445 0.05521 0.05582 0.05597 0.05615 0.06567 0.08825 0.08937 0.10054 0.10296 0.10755 0.10774 0.12548 0.12669 0.13355 0.15435 0.15589 0.15848 0.15875 0.15952 0.15971 0.15997 0.16000 0.16003 0.16004 0.16020 0.16033 0.16047 0.16055 0.16066 0.16089 0.16139 0.16194 0.16307 0.16425 0.17136 0.17646 0.21844 0.21934 0.22132 0.22877 0.23000 0.23443 0.23651 0.24034 0.24810 0.24952 0.25073 0.25255 0.25386 0.25892 0.26638 0.27028 0.27802 0.28535 0.28819 0.29789 0.29957 0.31288 0.33810 0.33849 0.33990 0.34084 0.34128 0.34179 0.34229 0.34255 0.34283 0.34317 0.34323 0.34351 0.34368 0.34426 0.34433 0.34444 0.34514 0.34527 0.34707 0.35167 0.35237 0.35275 0.35443 0.35700 0.36294 0.37884 0.41562 0.41716 0.42296 0.43171 0.45102 0.45576 0.46233 0.46454 0.46642 0.46863 0.47308 0.49465 0.50124 0.50610 0.52254 0.52900 0.55474 0.58116 0.58701 0.60874 0.91929 RFO step: Lambda=-1.01320812D-07. 1 2 0.00131010 0.00000085 0.00000041 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.65841 2.77108 2.62940 2.76899 2.39394 2.58597 2.59961 2.60659 2.65006 2.64601 1.94386 2.96892 2.97052 2.92564 2.90454 2.91653 2.09663 2.09582 2.91627 2.09575 2.09680 2.08228 2.09189 2.08169 2.69309 2.08856 2.08638 2.08954 2.08846 2.08950 2.08653 2.64375 2.06820 2.69169 2.06133 2.86007 2.70008 2.70700 2.67449 2.68184 2.66082 2.06431 2.65948 2.06443 2.06994 2.08977 2.09082 2.07764 2.09141 2.07739 2.09301 2.07487 2.06667 2.09808 2.09372 2.23223 1.98383 2.05243 1.86787 1.91784 1.90953 1.91762 1.90452 1.94480 2.02117 1.90048 1.87232 1.90252 1.90977 1.84997 2.02179 1.87331 1.89851 1.91005 1.90185 1.85074 1.94727 1.91013 1.94678 1.90177 1.85371 1.90273 2.05151 2.10688 2.12477 1.94548 1.95065 1.92748 1.88000 1.88019 1.87704 1.94533 1.92644 1.95118 1.88047 1.88000 1.87745 2.09526 2.09726 2.09066 2.03411 2.15484 2.09419 1.95614 2.13832 2.18869 2.13602 2.13902 2.00811 2.14706 2.08809 2.04610 2.02152 2.13322 2.12844 2.02725 2.14198 2.11335 2.07643 2.11234 2.09441 2.08703 2.10642 2.08970 2.11337 2.08430 2.08541 1.93547 1.94142 1.82859 1.92104 1.91915 1.91626 1.94225 1.82571 1.94546 1.91509 1.91715 1.91623 3.07323 -0.07045 -1.04287 1.10119 -3.11263 -3.09908 0.07944 1.04019 3.10690 -1.10658 0.00041 3.13644 0.00142 3.13079 -0.00258 3.03646 -0.11363 0.08470 -3.06540 0.00530 3.13901 2.95063 -0.19885 -3.11639 -0.96590 1.02891 1.08535 -3.04734 -1.05253 -1.05510 1.09540 3.09021 3.11416 -1.02959 0.96566 -1.08745 1.05199 3.04724 1.04960 -3.09415 -1.09890 -1.08320 1.02292 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0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00008 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00018 -0.00021 -0.00003 0.00006 0.00011 -0.00010 -0.00003 0.00004 -0.00001 0.00006 -0.00007 0.00001 -0.00013 -0.00004 0.00006 0.00003 0.00008 0.00001 -0.00014 -0.00001 0.00014 0.00000 0.00004 -0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00005 0.00000 0.00013 -0.00010 0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00012 0.00007 -0.00019 -0.00021 0.00014 0.00008 -0.00016 0.00017 -0.00002 -0.00005 0.00009 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 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0.00006 -0.00007 -0.00001 0.00003 0.00003 0.00005 0.00005 0.00004 0.00003 -0.00002 -0.00002 2.65839 2.77107 2.62945 2.76899 2.39392 2.58598 2.59962 2.60655 2.65008 2.64602 1.94387 2.96890 2.97049 2.92567 2.90456 2.91654 2.09665 2.09583 2.91629 2.09574 2.09678 2.08230 2.09189 2.08170 2.69312 2.08856 2.08639 2.08956 2.08846 2.08950 2.08653 2.64374 2.06820 2.69171 2.06134 2.86002 2.70000 2.70695 2.67451 2.68185 2.66084 2.06431 2.65950 2.06443 2.06994 2.08979 2.09083 2.07764 2.09142 2.07739 2.09302 2.07482 2.06669 2.09810 2.09369 2.23224 1.98388 2.05241 1.86805 1.91763 1.90950 1.91768 1.90463 1.94471 2.02114 1.90051 1.87230 1.90258 1.90970 1.84999 2.02167 1.87328 1.89857 1.91008 1.90193 1.85075 1.94713 1.91012 1.94692 1.90177 1.85376 1.90271 2.05147 2.10688 2.12482 1.94551 1.95067 1.92742 1.87993 1.88021 1.87709 1.94533 1.92657 1.95108 1.88048 1.87993 1.87747 2.09525 2.09726 2.09068 2.03411 2.15484 2.09418 1.95616 2.13834 2.18865 2.13614 2.13910 2.00792 2.14684 2.08823 2.04618 2.02137 2.13340 2.12842 2.02720 2.14207 2.11331 2.07640 2.11233 2.09445 2.08701 2.10643 2.08971 2.11340 2.08429 2.08540 1.93546 1.94143 1.82859 1.92104 1.91914 1.91627 1.94223 1.82573 1.94548 1.91508 1.91716 1.91622 3.07346 -0.07036 -1.04299 1.10106 -3.11273 -3.09873 0.07973 1.04008 3.10678 -1.10670 0.00042 3.13688 0.00139 3.13058 -0.00260 3.03679 -0.11350 0.08472 -3.06557 0.00511 3.13893 2.95076 -0.19861 -3.11739 -0.96680 1.02804 1.08430 -3.04830 -1.05346 -1.05588 1.09471 3.08955 3.11495 -1.02888 0.96639 -1.08677 1.05259 3.04786 1.05027 -3.09356 -1.09829 -1.08277 1.02324 3.13030 -3.13362 -1.02761 1.07945 1.03646 -3.14072 -1.03366 2.14780 -0.99996 -2.09686 1.03856 0.02385 -3.12390 1.00741 -1.09746 3.09684 -1.14210 3.03622 0.94733 3.12525 1.02038 -1.06850 -1.01002 -3.09912 1.09501 -3.12982 1.06427 -1.02479 1.13677 -0.95233 -3.04139 -0.00109 3.13745 -3.13632 0.00222 -0.00095 3.13038 -3.13950 -0.00817 0.00281 -3.12922 -3.12889 0.02226 -2.43414 0.63877 0.71524 -2.49503 -0.12726 3.01656 3.08146 -0.05791 0.15909 -3.01871 -3.04727 0.05812 -3.11922 0.01949 0.02001 -3.12446 3.08189 -0.04995 -0.02107 3.13028 0.01994 -3.13658 -3.11880 0.00786 -0.01933 3.13720 3.11259 -0.01406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.005914 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718435e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 19 24 20 25 17 5 11 16 16 17 41 8 9 10 11 12 26 27 13 28 29 30 31 32 14 33 34 35 36 37 38 15 39 16 40 18 19 20 21 22 23 42 23 43 44 45 46 47 48 49 50 1.4068 1.4664 1.3914 1.4653 1.2668 1.3684 1.3757 1.3793 1.4024 1.4002 1.0286 1.5711 1.5719 1.5482 1.537 1.5434 1.1095 1.1091 1.5432 1.109 1.1096 1.1019 1.107 1.1016 1.4251 1.1052 1.1041 1.1057 1.1052 1.1057 1.1041 1.399 1.0944 1.4244 1.0908 1.5135 1.4288 1.4325 1.4153 1.4192 1.408 1.0924 1.4073 1.0924 1.0954 1.1059 1.1064 1.0994 1.1067 1.0993 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 20 5 4 16 16 17 8 8 8 9 9 10 7 7 7 12 12 26 7 7 7 13 13 28 7 7 7 30 30 31 4 4 7 8 8 8 33 33 34 9 9 9 36 36 37 11 11 15 14 14 16 5 5 6 3 3 6 17 17 19 1 1 18 2 2 18 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 2 2 2 48 48 49 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 11 16 17 41 41 9 10 11 10 11 11 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 7 14 14 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 6 15 15 6 18 18 19 20 20 18 21 21 18 22 22 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.8811 118.4116 120.211 119.961 127.8972 113.6648 117.5953 107.0209 109.8839 109.4082 109.8717 109.121 111.429 115.8044 108.8893 107.2759 109.0062 109.4217 105.9955 115.8402 107.3329 108.7767 109.4378 108.9682 106.0398 111.5704 109.4425 111.5424 108.9633 106.2098 109.0185 117.5429 120.7156 121.7404 111.468 111.7638 110.4363 107.7158 107.7267 107.5465 111.4591 110.3768 111.7941 107.743 107.716 107.5702 120.0496 120.1644 119.7857 116.5459 123.4632 119.9882 112.0786 122.5166 125.4029 122.385 122.557 115.0564 123.0173 119.6389 117.2328 115.8247 122.2247 121.9504 116.1531 122.7267 121.0858 118.9709 121.0279 120.001 119.5777 120.6892 119.7307 121.0874 119.4217 119.4855 110.8945 111.2353 104.7703 110.0673 109.9593 109.7936 111.283 104.6054 111.4665 109.7266 109.8445 109.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 24 24 19 19 19 25 25 20 20 20 11 5 5 4 4 17 17 41 41 16 16 41 41 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 7 7 11 11 39 39 14 14 40 40 3 3 6 6 17 17 20 20 17 17 19 19 1 1 18 18 2 2 18 18 19 19 42 42 20 20 43 1 1 1 1 1 2 2 2 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 20 20 25 25 25 5 11 11 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 21 45 46 47 18 22 48 49 50 16 7 14 6 15 5 15 5 15 3 18 3 18 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 4 14 4 14 4 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 5 6 5 6 19 20 19 20 1 21 1 21 2 22 2 22 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 176.0832 -4.0367 -59.7519 63.0935 -178.3406 -177.5642 4.5517 59.5982 178.0123 -63.4026 0.0237 179.7048 0.0813 179.3813 -0.1479 173.9765 -6.5106 4.8528 -175.6343 0.3036 179.8518 169.0585 -11.3932 -178.5562 -55.3417 58.9525 62.1858 -174.5997 -60.3055 -60.4529 62.7615 177.0557 178.4281 -58.9912 55.3282 -62.306 60.2747 174.5941 60.1376 -177.2817 -62.9623 -62.0625 58.6089 179.3314 -179.56 -58.8886 61.834 59.374 -179.9546 -59.232 123.0967 -57.2838 -120.1196 59.4999 1.3838 -178.9967 57.7382 -62.8646 177.4534 -65.4149 173.9823 54.3003 179.0869 58.4841 -61.1978 -57.8098 -177.5001 62.8081 -179.2717 61.0379 -58.6539 65.1895 -54.5009 -174.1927 -0.0657 179.7518 -179.6732 0.1443 -0.0503 179.3512 -179.8685 -0.467 0.1579 -179.3068 -179.2656 1.2697 -139.5208 36.5388 40.9318 -143.0086 -7.2903 172.8293 176.5613 -3.3191 9.1213 -172.9572 -174.5943 3.3272 -178.7227 1.1132 1.1501 -179.014 176.5793 -2.8651 -1.2029 179.3527 1.1409 -179.7146 -178.6968 0.4477 -1.1099 179.7461 178.3398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800289 0.000000 3.361735 3.328939 0.000000 6.514723 6.475986 5.220954 0.000000 5.354542 5.331277 4.302648 1.360111 0.000000 3.411082 3.409771 2.351019 3.613100 2.368535 0.000000 8.280160 8.216043 6.484106 2.423555 3.682974 5.564192 0.000000 9.198381 8.442089 6.913929 3.524515 4.652335 6.293519 1.567083 0.000000 8.527822 9.139895 6.915491 3.525299 4.653577 6.294916 1.567114 2.516773 0.000000 9.078209 9.024188 7.624741 2.737714 4.091739 6.314722 1.549700 2.521416 2.520780 0.000000 6.821520 6.765011 5.053624 1.327533 2.294160 4.023705 1.541304 2.546256 2.546701 2.589073 0.000000 9.425400 7.917390 6.998812 3.689285 4.641590 6.229434 2.620407 1.526579 3.932934 3.128209 3.081821 0.000000 8.103187 9.465757 7.098175 3.721005 4.693345 6.309701 2.620380 3.932945 1.526526 3.080584 3.126695 5.221171 0.000000 6.237150 6.171602 4.052781 2.398678 2.763229 3.640416 2.486961 3.024826 3.025654 3.834321 1.355617 3.590220 3.665706 0.000000 4.989261 4.933335 2.743659 2.763345 2.398691 2.383062 3.742952 4.304890 4.306221 4.910234 2.323729 4.578334 4.664966 1.383759 0.000000 4.482602 4.451514 2.966948 2.337188 1.350024 1.398661 4.165667 4.941504 4.942998 4.967822 2.625046 4.994337 5.069747 2.368195 1.380400 0.000000 2.827578 2.827740 1.226188 4.814802 3.677233 1.387038 6.485545 7.068001 7.069429 7.425879 4.965450 7.040731 7.132507 4.244261 2.861086 2.479828 0.000000 2.400102 2.400214 2.323264 6.028925 4.767171 2.416169 7.883697 8.488177 8.499360 8.720188 6.347715 8.359493 8.470361 5.713533 4.334270 3.760311 1.486992 0.000000 1.363115 3.668238 3.179381 6.730107 5.461342 3.240471 8.622955 9.393876 9.079238 9.411958 7.100743 9.407331 8.832452 6.506321 5.157097 4.550156 2.471343 1.380877 0.000000 3.668117 1.363105 3.161214 6.711840 5.450547 3.240223 8.592306 9.029544 9.374306 9.386285 7.073768 8.679811 9.490251 6.474778 5.129899 4.535132 2.471232 1.380806 2.415992 0.000000 2.376721 4.152754 4.432619 7.970760 6.659443 4.478789 9.954413 10.717172 10.450131 10.680727 8.424860 10.650710 10.172668 7.870505 6.513594 5.838419 3.750818 2.391477 1.395018 2.789792 0.000000 4.152644 2.376350 4.419430 7.955140 6.650392 4.478407 9.927671 10.399114 10.707278 10.657908 8.401933 10.013757 10.748544 7.844249 6.491881 5.826514 3.750550 2.391252 2.789665 1.394824 2.415894 0.000000 3.652679 3.652597 4.935573 8.516354 7.179778 4.983734 10.544776 11.171686 11.194286 11.250834 9.003585 10.923686 11.056343 8.458439 7.085313 6.380409 4.248353 2.761361 2.416069 2.416121 1.394789 1.394945 0.000000 1.425829 5.523523 4.188022 6.009000 4.882834 3.445719 7.907268 9.007388 8.149876 8.504200 6.506497 9.281288 7.540030 6.185208 5.077226 4.335263 3.435399 3.241245 2.378207 4.471196 3.213619 4.966020 4.453101 0.000000 5.523541 1.425780 4.157402 5.959572 4.853510 3.445868 7.827188 8.043520 8.935179 8.435608 6.436086 7.339612 9.299734 6.106460 5.012078 4.297928 3.437038 3.241360 4.470370 2.378116 4.964334 3.211742 4.450930 5.932245 0.000000 9.007360 8.254876 6.497506 4.021970 4.973138 6.259227 2.204329 1.097406 2.703128 3.481301 2.830377 2.135279 4.171319 2.789679 4.060425 4.966329 6.835754 8.291399 9.209979 8.847881 10.553110 10.238434 11.016782 8.967422 8.025965 0.000000 10.211283 9.532641 7.976556 4.399733 5.618250 7.359162 2.188235 1.098543 2.731647 2.700716 3.493134 2.136589 4.164396 4.036480 5.358418 5.991502 8.148784 9.574104 10.454603 10.127089 11.784905 11.495163 12.259872 9.972305 9.107553 1.746826 0.000000 9.623085 10.132906 7.959097 4.415336 5.630958 7.359352 2.186841 2.695460 1.098629 2.731835 3.491487 4.159565 2.132525 4.016647 5.344038 5.991504 8.140568 9.577635 10.175982 10.422213 11.546658 11.764027 12.277882 9.229333 9.883705 2.958504 2.447092 0.000000 8.282228 8.903947 6.450376 3.988497 4.930452 6.209086 2.207248 2.740440 1.097045 3.486322 2.801056 4.178282 2.137545 2.754145 4.016599 4.919521 6.785402 8.249068 8.840781 9.139804 10.231856 10.491099 10.983758 8.070909 8.854277 2.466030 3.067207 1.746200 0.000000 9.219465 8.699254 7.708469 2.706622 3.963482 6.234114 2.205461 2.791942 3.498313 1.095262 2.872839 2.817406 4.104268 4.153248 5.077291 4.955750 7.408316 8.629133 9.408000 9.155888 10.619122 10.396227 11.070307 8.654815 7.964234 3.832755 3.065814 3.736309 4.361944 0.000000 10.102675 10.049824 8.589096 3.827640 5.184489 7.382459 2.198484 2.752215 2.739381 1.095911 3.536917 3.476066 3.385127 4.668317 5.851004 6.019874 8.457874 9.779119 10.470656 10.445498 11.752762 11.730152 12.333233 9.527057 9.460554 3.722208 2.471121 2.491879 3.735436 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12.926163 13.113227 11.745185 11.845044 13.182843 11.996731 10.447413 12.024461 12.015026 10.957935 12.581124 12.479476 9.686189 7.182541 5.906765 4.330189 0.000000 4.631679 4.627482 6.172339 9.661670 8.294459 6.246683 11.908744 12.623407 12.565635 12.400303 10.383154 12.369183 12.244126 9.881183 8.525665 7.647561 5.456444 3.948871 3.425137 3.434042 2.167420 2.167468 1.095365 4.926762 4.911582 12.513403 13.705613 13.655104 12.457234 12.131636 13.506084 12.092465 11.328720 12.712440 13.033474 11.187773 12.879454 12.580544 10.657925 8.252697 5.936738 2.492360 2.488288 0.000000 2.128365 6.393259 5.763593 7.036719 5.857282 4.734318 9.315177 10.489200 9.734239 9.496786 7.971335 10.597795 8.972647 7.910969 6.875046 5.745705 4.786611 4.095034 2.784862 5.125626 2.865074 5.172048 4.203214 1.105860 7.553056 10.610363 11.423044 10.767534 9.904763 9.434138 10.544906 8.854798 9.782874 10.758947 11.535909 7.927006 9.558517 9.053591 8.836702 7.067054 4.074430 2.367062 6.194096 4.724183 0.000000 2.133016 6.413747 6.104877 6.710266 5.502104 4.588013 9.155625 10.234898 9.845659 9.166777 7.824772 10.099055 9.257504 7.938468 6.943665 5.623123 4.916609 4.154342 2.813590 5.160975 2.861539 5.189974 4.207778 1.106416 7.574897 10.479818 11.180283 10.842240 10.119589 8.899853 10.230485 8.591341 9.243706 10.134036 11.022748 8.284264 10.007559 9.239358 8.958239 7.278669 3.681327 2.321666 6.204509 4.715336 1.812936 0.000000 2.044781 6.838266 5.764846 5.626214 4.568396 4.118792 7.946667 9.184953 8.459275 7.940351 6.705755 9.276691 7.706522 6.917022 6.089394 4.830494 4.696695 4.444698 3.339419 5.732922 3.941296 6.107155 5.343733 1.099440 8.162048 9.449669 10.063806 9.438324 8.783838 7.840066 8.970329 7.251366 8.538581 9.319632 10.272751 6.734791 8.399623 7.650235 7.921422 6.545398 3.296269 3.635553 7.188396 6.022263 1.806030 1.804655 0.000000 6.401414 2.132878 4.456665 9.438245 8.283777 6.043330 11.020526 11.272969 11.554629 12.009969 9.560683 11.067125 11.653453 8.530079 7.196644 7.088466 4.731182 4.097685 5.121541 2.771263 5.178307 2.855989 4.200817 7.565343 1.106728 10.787587 12.357333 12.603028 11.065214 11.858666 13.027235 12.048054 10.042024 11.757152 11.418789 10.705090 12.162208 12.341235 8.893307 6.419176 6.492464 6.201845 2.348789 4.719127 7.587753 7.823213 8.408352 0.000000 6.835450 2.041543 4.188256 8.823549 7.805155 5.777403 10.181264 10.210223 10.810387 11.234088 8.803209 9.892177 11.138086 7.726278 6.504668 6.588830 4.621564 4.436692 5.715105 3.318633 6.098213 3.928439 5.330527 8.162944 1.099305 9.678637 11.278716 11.799896 10.276289 11.034665 12.200378 11.427911 8.877717 10.632005 10.113578 10.290118 11.692505 11.865249 7.992412 5.706500 6.376110 7.179314 3.622910 6.007214 8.398029 8.419575 8.876869 1.804057 0.000000 6.403394 2.135796 4.875550 9.202535 8.040070 5.925989 10.891104 11.039558 11.654337 11.758490 9.442330 10.592078 11.881727 8.555471 7.259378 6.988782 4.852022 4.142173 5.130546 2.800884 5.167815 2.850178 4.185884 7.569664 1.107575 10.659898 12.137216 12.673329 11.261523 11.445570 12.782394 11.864950 9.517567 11.191652 10.899996 10.979163 12.525763 12.487518 9.012770 6.644411 6.252667 6.180925 2.317108 4.691186 7.805137 7.614398 8.414940 1.812126 1.805475 0.000000 0.4430294 0.0907150 0.0815848 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 287 287 287 287 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 15909 LenP2D= 48283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1126.86869739047 -1126.81489704012 0.053800350359 -1127.18884637839 -0.373949338277 -1127.22185978518 -0.033013406786 -1127.36973491809 -0.147875132915 -1127.37681267223 -0.007077754133 -1127.37797046261 -0.001157790386 -1127.37813938362 -0.000168921003 -1127.37815690596 -0.000017522344 -1127.37806533552 0.000091570443 -1127.37806446898 0.000000866533 -1127.37806608889 -0.000001619904 -1127.37806623064 -0.000000141757 -1127.37806631468 -0.000000084032 -1127.37806631853 -0.000000003853 -1127.37806631883 -0.000000000303 -1127.37806631889 -0.000000000061 -1127.37806631892 -0.000000000027 -1127.37806632 18 1.123783382496e+03 -7.051095067830e+03 2.588398180944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60038611e-02 -1.47184154e-02 8.37662441e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013697509 0.014773123 -0.028477190 0.014068455 -0.014617099 -0.028650754 0.022706713 0.000266496 -0.048818909 -0.020039281 0.000478394 0.027491004 -0.016114891 0.000450957 0.022921102 0.007728384 0.000574177 0.011746132 0.017389271 0.000258420 -0.000697698 -0.003038353 0.000588704 0.000763534 -0.001532961 -0.000589370 0.001613415 -0.008170776 -0.000150343 0.002205188 0.088757416 0.000063075 0.012471066 0.000674622 -0.002412415 0.000111685 -0.000041513 0.002271154 -0.000315797 -0.031583534 -0.000366496 -0.026930267 0.023896198 -0.000914391 -0.044471030 -0.016373966 0.000497312 -0.002319206 -0.024448171 -0.001814252 0.025823398 0.031539919 0.001879618 0.007586420 -0.030069402 -0.002645805 0.008410564 -0.029494801 0.001408932 0.008451352 -0.013772556 0.009331695 0.002931940 -0.013733611 -0.009466484 0.002985250 -0.007257640 -0.000154737 0.000626550 0.006028516 0.012977895 0.012355297 0.006248830 -0.012657027 0.012559361 -0.002956525 0.003221260 -0.007602675 0.006183164 0.004134579 0.000684955 0.006238627 -0.004601886 0.000054265 -0.003814192 -0.003122332 -0.007312917 -0.002747732 -0.003589000 0.002516070 0.006493618 0.000081895 -0.004560624 -0.002790428 0.003286336 0.002306244 -0.007438150 -0.000818902 0.001318800 0.001000629 -0.001343421 0.006848297 0.001956470 -0.005976448 -0.003404430 -0.007220416 0.001392235 0.002050121 0.001714747 0.005819980 -0.003779692 0.001487865 0.001252654 0.006594658 0.005598057 -0.000109815 -0.003632189 -0.016815978 0.000115750 0.000329025 -0.003326688 0.000159477 0.005282229 -0.000467305 0.006336808 -0.000420959 -0.000260125 -0.006361581 -0.000434874 -0.005910201 -0.000064448 0.001497398 -0.004198614 0.005289670 0.007807364 0.003175309 -0.005280276 0.005743111 0.004015500 0.003081803 -0.002879167 -0.004090606 -0.005242909 0.007851422 0.003952585 -0.003020561 -0.002924187 0.003156012 0.005327598 0.005695346 0.088757416 0.013580602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.43687726799 -1127.43692938866 -0.000052120673 -1127.43705582876 -0.000126440097 -1127.43704747718 0.000008351579 -1127.43705709245 -0.000009615269 -1127.43705715408 -0.000000061632 -1127.43705726675 -0.000000112676 -1127.43705727113 -0.000000004376 -1127.43705727141 -0.000000000279 -1127.43705727146 -0.000000000053 -1127.43705727149 -0.000000000032 -1127.43705727 11 1.121912224922e+03 -6.912134532951e+03 2.520777151804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13229 0.85942 0.93869 0.90736 1.15918 1.02949 1.25044 0.38820 0.22519 0.42913 1.13233 0.85933 0.94759 0.90041 1.16798 1.01232 1.25002 0.35328 0.19965 0.41254 1.13252 0.85917 0.97344 0.86875 1.31478 1.03254 1.02915 0.43243 0.35168 0.24615 1.16004 0.82988 0.90911 0.82651 0.88947 0.90197 1.03751 -0.01151 0.27609 0.25264 1.15999 0.83000 0.90452 0.80595 0.89111 0.90754 1.04285 0.05965 0.27883 0.27865 1.15915 0.83104 0.82856 0.74426 0.96232 1.11741 1.04583 0.08852 0.38537 0.23311 1.17439 0.81389 0.72399 0.53185 0.83550 0.86148 0.87084 0.01219 -0.04492 -0.05905 1.17434 0.81417 0.72404 0.63905 0.90238 0.85352 0.88631 0.17420 0.07465 0.13086 1.17434 0.81417 0.72417 0.63880 0.90464 0.86815 0.86887 0.17186 0.07521 0.13205 1.17423 0.81422 0.72351 0.72627 0.90469 0.91800 0.88839 0.20948 0.23771 0.17273 1.17444 0.81387 0.76386 0.44500 0.92256 0.78658 0.83766 -0.08918 0.20668 0.09388 1.17424 0.81433 0.72210 0.70152 0.92147 0.89617 0.89006 0.23208 0.19158 0.17542 1.17424 0.81433 0.72213 0.70147 0.91736 0.87106 0.91928 0.22536 0.15052 0.22330 1.17437 0.81397 0.75491 0.52485 0.93496 0.79067 0.89131 -0.00203 0.20267 0.16723 1.17436 0.81403 0.75484 0.54292 0.93911 0.79417 0.88865 0.00808 0.20636 0.15978 1.17438 0.81409 0.77562 0.28656 0.84016 0.82691 0.88947 -0.06520 0.17304 0.12516 1.17451 0.81397 0.78496 0.28219 0.88581 0.76856 0.83369 0.08820 0.15636 0.06039 1.17422 0.81386 0.73848 0.51239 0.88988 0.88676 0.86084 -0.00516 -0.01912 0.16923 1.17447 0.81381 0.77294 0.34782 0.86194 0.82591 0.83448 -0.01035 -0.02722 0.11046 1.17447 0.81380 0.77458 0.35434 0.93629 0.79547 0.79040 -0.01316 -0.02262 0.14809 1.17427 0.81415 0.74337 0.52551 0.88979 0.91492 0.84796 0.04740 0.16833 0.25550 1.17428 0.81415 0.74399 0.52910 0.90059 0.91054 0.83944 0.10192 0.13893 0.23524 1.17442 0.81407 0.75463 0.54548 0.93563 0.87984 0.78569 0.12344 0.02862 0.17826 1.17436 0.81430 0.74907 0.69097 0.97341 0.74940 0.90940 0.21973 0.09370 0.15454 1.17435 0.81430 0.74908 0.68891 0.86381 0.82145 0.94993 0.15553 0.13785 0.18112 0.51644 0.29665 0.51362 0.28721 0.51366 0.28733 0.51629 0.29564 0.51084 0.25534 0.51171 0.29679 0.51082 0.25408 0.51062 0.25972 0.51185 0.26246 0.51093 0.27829 0.51067 0.25924 0.51094 0.27815 0.51182 0.26309 0.51464 0.24866 0.50232 0.18891 0.47534 0.15348 0.51509 0.24000 0.51522 0.23926 0.51566 0.25762 0.51129 0.25968 0.51157 0.26349 0.51154 0.23159 0.51132 0.26451 0.51233 0.23456 0.51171 0.26961 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319379 -0.235462 -0.240609 -0.071709 -0.159100 -0.395562 0.279829 -0.373516 -0.372266 -0.769229 0.044656 -0.718968 -0.719053 -0.252917 -0.282290 0.159818 0.151362 -0.021400 0.295728 0.248344 -0.381205 -0.388163 -0.220085 -0.528883 -0.536332 0.186907 0.199172 0.199009 0.188063 0.233819 0.191500 0.235091 0.229661 0.225685 0.210777 0.230084 0.210910 0.225091 0.236704 0.308772 0.371180 0.244907 0.245520 0.226726 0.229030 0.224937 0.256872 0.224170 0.253115 0.218687 0.00000 -1.60358688e+00 -5.65407109e-02 7.88008675e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0759 -0.1437 0.2003 4.0834 -111.5330 -132.7358 -153.1578 -1.7877 -15.5964 6.6735 20.9425 -0.2603 -20.6822 -1.7877 -15.5964 6.6735 -250.0832 12.8500 -55.7305 -121.0947 -43.8071 -23.0397 -50.5528 13.5245 -12.4183 -40.3591 -13143.9643 -2068.5418 -1165.1415 -192.0842 117.1726 -347.5649 -130.7163 231.0443 -230.6208 -2478.3913 -2612.1247 -531.2537 65.4001 75.3377 -203.3133 0 -1127.4370573 5.435E-9 1.196E-5 15.5702478,-0.1935134,-15.3767344,-1.3291154,-11.5955732,4.9616185 C01 [X(C19H25N3O3)] -1.6035869 -0.0565407 0.0788009 @ 0.000033379 -0.000010136 -0.000027886 -0.000001975 -0.000014791 -0.000002404 -0.000005903 0.000016697 0.000010947 -0.000000462 -0.000001817 0.000004355 0.000000387 -0.000006944 -0.000000599 0.000011287 0.000027768 0.000025556 -0.000002862 0.000002122 -0.000048052 -0.000001428 -0.000014773 0.000019522 0.000000318 -0.000009228 -0.000000933 -0.000003076 0.000008453 0.000005214 0.000005185 0.000019563 -0.000016946 0.000007250 -0.000004538 0.000006532 0.000007466 0.000013552 -0.000012006 -0.000029034 -0.000012311 -0.000008868 0.000033154 -0.000000963 -0.000006958 -0.000014227 0.000015527 0.000007613 -0.000033700 -0.000035262 -0.000037152 0.000034593 0.000016203 0.000000126 -0.000016187 -0.000008546 0.000000402 -0.000005987 0.000005317 0.000018208 -0.000018809 -0.000005721 0.000000519 -0.000012828 0.000009233 0.000003543 0.000006265 -0.000005558 0.000006784 0.000015430 -0.000004089 0.000020327 0.000008687 -0.000009244 0.000005081 0.000002813 0.000001030 -0.000007083 -0.000000709 -0.000002929 0.000000152 -0.000005908 -0.000006763 -0.000007604 0.000002735 0.000004786 0.000008209 -0.000001304 -0.000013226 -0.000002265 -0.000000570 0.000002205 -0.000003483 0.000005520 0.000004118 0.000001127 0.000007422 0.000006991 0.000008207 -0.000008721 0.000010107 0.000004192 0.000001327 0.000000403 -0.000008644 0.000000057 0.000002020 -0.000001553 -0.000001010 0.000011454 0.000007866 -0.000009360 -0.000011660 0.000010477 0.000003473 -0.000002015 0.000003152 -0.000003263 0.000001188 0.000002343 -0.000015346 0.000005911 0.000021437 0.000005570 -0.000005665 0.000000564 0.000005506 0.000001254 0.000003386 -0.000000288 0.000000937 -0.000001093 -0.000000990 0.000000837 -0.000007296 -0.000000721 -0.000001427 -0.000002596 -0.000002364 0.000001006 0.000001095 0.000001573 0.000004101 -0.000001033 -0.000004585 -0.000004465 -0.000000979 0.000002222 -0.000000709 -0.000001504 318.2215999999998 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000158169 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2215999999998 0 1 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25869.inp" -scrdir="/scratch/" chk=000158169-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000061 0.078002 0.024456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.0080883845 300 700 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795415 0.000000 4.013255 2.755856 0.000000 5.416981 7.368070 5.281080 0.000000 4.108649 6.206021 4.277075 1.368437 0.000000 2.684738 4.009295 2.337850 3.589276 2.307236 0.000000 7.748399 9.048234 6.752959 2.492051 3.765562 5.675080 0.000000 8.755240 9.346277 7.252502 3.594659 4.736686 6.419377 1.571085 0.000000 8.350101 9.700867 7.173806 3.568941 4.710996 6.408121 1.571932 2.526878 0.000000 8.070899 9.961251 7.779959 2.747885 4.108918 6.318114 1.548180 2.553372 2.553876 0.000000 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5.949080 4.581233 3.816251 1.513483 0.000000 1.406768 3.690692 3.655790 6.313848 4.957389 3.011900 8.571514 9.414312 9.201661 9.043973 7.062165 9.306167 8.850503 6.680554 5.399042 4.377030 2.586273 1.428821 0.000000 3.704088 1.391416 2.997498 7.251628 5.968421 3.688566 9.195543 9.698625 9.848176 9.957864 7.667002 9.481593 9.794904 6.914696 5.525223 4.967480 2.546951 1.432481 2.442694 0.000000 2.470901 4.223969 4.841874 7.666058 6.306184 4.408279 9.965455 10.806206 10.602342 10.383322 8.462126 10.644062 10.206563 8.092120 6.799075 5.782691 3.884773 2.486918 1.415280 2.835119 0.000000 4.225987 2.466821 4.362724 8.458682 7.131415 4.896075 10.510462 11.057476 11.171636 11.192669 8.976026 10.800095 11.039690 8.288190 6.900508 6.243091 3.856238 2.483009 2.820526 1.419169 2.451439 0.000000 3.738034 3.734011 5.106558 8.626332 7.262501 5.170706 10.840884 11.544945 11.495246 11.371192 9.311509 11.315967 11.208120 8.788692 7.431019 6.569823 4.362067 2.853572 2.432300 2.442606 1.408048 1.407333 0.000000 1.466394 6.124970 5.436462 6.193170 4.993964 4.031127 8.559991 9.698438 9.116349 8.674445 7.216501 9.710798 8.454716 7.256714 6.259963 5.015141 4.329424 3.753866 2.474272 4.916481 2.872351 5.131231 4.279972 0.000000 6.120560 1.465288 4.062350 8.758452 7.628204 5.465422 10.338905 10.514999 10.985865 11.299476 8.892328 10.203472 11.186026 7.904341 6.596249 6.466276 4.260132 3.744873 4.896317 2.454234 5.121019 2.859126 4.266100 7.369461 0.000000 8.834128 8.963682 6.841065 4.049909 5.013681 6.370640 2.197248 1.109489 2.698274 3.507220 2.787301 2.174454 4.160979 2.808772 4.103363 5.028698 7.137198 8.593589 9.375923 9.435955 10.776171 10.830439 11.423033 9.883366 10.065030 0.000000 9.755699 10.446394 8.315957 4.478231 5.709440 7.485111 2.175601 1.109062 2.703924 2.757524 3.478993 2.179522 4.172806 4.108875 5.456736 6.106286 8.444305 9.848026 10.466931 10.799892 11.860523 12.158411 12.628277 10.638456 11.605976 1.771761 0.000000 9.411357 10.750284 8.250927 4.459034 5.689510 7.476207 2.177075 2.705373 1.109025 2.758646 3.476922 4.173708 2.179583 4.119118 5.459335 6.096200 8.408402 9.824797 10.285355 10.928328 11.684062 12.257664 12.585187 10.136261 12.014661 2.984731 2.408168 0.000000 8.453549 9.312557 6.760957 4.027136 4.989539 6.358756 2.196583 2.696675 1.109580 3.506810 2.782603 4.160020 2.173909 2.821414 4.104981 5.014880 7.093535 8.565801 9.172813 9.580469 10.581679 10.939797 11.374470 9.343058 10.529505 2.392399 2.982320 1.772319 0.000000 7.923408 9.764860 7.810389 2.686594 3.945572 6.176783 2.205761 2.828881 3.528937 1.101894 2.815623 2.821869 4.151710 4.175677 5.116042 4.971914 7.459013 8.606460 8.857938 9.752244 10.158246 10.951047 11.122358 8.528203 11.081679 3.856751 3.158291 3.770977 4.368334 0.000000 9.163621 10.994246 8.783758 3.849554 5.213520 7.405590 2.182471 2.770054 2.772661 1.106978 3.502171 3.459521 3.465886 4.744217 5.943134 6.092030 8.605901 9.863967 10.145930 11.033128 11.486974 12.282146 12.475164 9.736910 12.311711 3.756529 2.511195 2.514657 3.757878 1.797868 0.000000 7.615177 10.005032 7.761173 2.664818 3.926581 6.170924 2.205176 3.527798 2.826742 1.101584 2.813955 4.150360 2.821856 4.183166 5.118924 4.964526 7.431128 8.589184 8.703403 9.858449 10.010107 11.033965 11.089060 8.071050 11.397593 4.368242 3.768210 3.155556 3.854555 1.762201 1.798235 0.000000 7.850339 8.051422 6.450788 3.288416 4.013344 5.429938 2.903699 2.202731 4.312311 3.519651 2.777981 1.105219 5.461077 3.174459 3.947705 4.282339 6.384370 7.631285 8.336695 8.437635 9.654878 9.744017 10.281203 8.886053 9.158806 2.567653 3.109671 4.772039 4.427013 3.090056 4.118487 4.374233 0.000000 8.969268 9.726533 8.054836 3.905256 4.952680 6.783541 2.946318 2.205564 4.353901 2.858119 3.547286 1.104062 5.527748 4.418266 5.399122 5.587797 7.888418 9.095064 9.633079 10.004529 10.938344 11.269779 11.683992 9.820828 10.872562 3.105800 2.532499 4.455025 4.794046 2.266584 3.081177 3.867891 1.784120 0.000000 9.616196 9.524481 7.939269 4.833542 5.726230 7.151148 3.582171 2.190060 4.716131 4.137630 4.080882 1.105739 6.126405 4.417339 5.405099 5.964145 8.022578 9.312292 10.083298 10.041827 11.405367 11.370510 11.983606 10.652495 10.526248 2.480552 2.530849 4.799483 4.760878 3.844884 4.286844 5.190312 1.785599 1.782613 0.000000 6.833745 8.905152 6.254626 3.228376 3.947616 5.399282 2.905179 4.311766 2.202456 3.523457 2.769617 5.461304 1.105163 3.199451 3.951025 4.246609 6.272721 7.560237 7.807360 8.799748 9.154025 10.017794 10.158661 7.442431 10.276173 4.426874 4.770794 3.109575 2.565347 4.376460 4.125457 3.093811 5.438437 5.790198 6.382111 0.000000 8.575187 10.447043 7.740044 4.781085 5.667782 7.122774 3.582698 4.715189 2.189165 4.138997 4.073679 6.125713 1.105716 4.441805 5.410103 5.932650 7.911868 9.240110 9.531404 10.430876 10.869631 11.670484 11.851704 9.140927 11.765546 4.761088 4.797205 2.529001 2.480184 5.191196 4.292126 3.843931 6.381918 6.455671 6.903003 1.785719 0.000000 8.066906 10.460318 7.893134 3.850254 4.894772 6.755634 2.947490 4.354893 2.205888 2.860867 3.539074 5.528027 1.104146 4.436284 5.400490 5.557309 7.793766 9.031332 9.163508 10.317224 10.483889 11.510769 11.570426 8.496867 11.851259 4.795877 4.455900 2.534175 3.105887 3.869163 3.089888 2.265761 5.789106 5.578249 6.457102 1.784145 1.782931 0.000000 7.100413 7.138153 4.758102 3.420876 3.886675 4.655508 2.806942 2.950083 2.982848 4.307508 2.190031 3.753983 3.805270 1.094442 2.162461 3.405741 5.202854 6.710184 7.548137 7.560899 8.949749 8.961817 9.563037 8.241002 8.296092 2.299456 3.845330 3.869884 2.337618 4.714542 4.967213 4.728654 3.449424 4.652604 4.294762 3.505341 4.354232 4.696107 0.000000 5.234004 4.668055 2.222375 3.918273 3.434069 2.789158 4.780946 5.154546 5.159036 6.006528 3.458490 5.453123 5.459364 2.197732 1.090808 2.184468 2.838862 4.337920 5.357428 5.078145 6.702708 6.481067 7.163885 6.566372 5.878693 4.657890 6.187346 6.191268 4.661398 6.159659 6.915907 6.163271 4.684292 6.253667 6.015085 4.690561 6.023921 6.257878 2.544479 0.000000 2.015677 4.491337 3.227957 3.727764 2.359606 1.028649 6.056053 6.907611 6.861615 6.463672 4.572873 6.777196 6.677639 4.443299 3.374718 2.045174 2.086404 2.568856 2.632250 3.895939 3.965982 4.898260 4.914376 3.229317 5.929632 7.002029 7.942919 7.905109 6.957970 6.236175 7.569557 6.203337 5.856357 7.044822 7.626644 5.737792 7.511952 6.940592 5.446267 3.787267 0.000000 2.740375 5.315937 5.777422 8.096017 6.763019 5.101677 10.461160 11.399613 11.083397 10.750941 8.998127 11.255665 10.576246 8.758342 7.528102 6.417904 4.769862 3.477467 2.188637 3.927421 1.092383 3.437234 2.171192 2.540980 6.186482 11.445416 12.424906 12.149381 11.146469 10.521694 11.846571 10.286330 10.298623 11.469684 12.071542 9.525848 11.238041 10.759067 9.662785 7.529677 4.503112 0.000000 5.318155 2.739247 5.062465 9.389348 8.084275 5.836798 11.367084 11.820168 12.034213 12.102949 9.841182 11.516984 11.967169 9.079697 7.692666 7.141740 4.731627 3.474325 3.912813 2.188617 3.435479 1.092449 2.167703 6.196594 2.528703 11.538547 12.926163 13.113227 11.745185 11.845043 13.182842 11.996731 10.447412 12.024461 12.015026 10.957935 12.581123 12.479476 9.686189 7.182541 5.906765 4.330188 0.000000 4.631679 4.627482 6.172339 9.661669 8.294459 6.246682 11.908744 12.623407 12.565634 12.400302 10.383154 12.369182 12.244125 9.881182 8.525664 7.647561 5.456443 3.948870 3.425136 3.434042 2.167419 2.167467 1.095365 4.926762 4.911582 12.513403 13.705612 13.655104 12.457234 12.131636 13.506083 12.092465 11.328720 12.712440 13.033474 11.187773 12.879454 12.580545 10.657925 8.252697 5.936737 2.492359 2.488288 0.000000 2.128366 6.393259 5.763593 7.036719 5.857281 4.734318 9.315177 10.489200 9.734238 9.496785 7.971335 10.597795 8.972646 7.910969 6.875046 5.745705 4.786611 4.095035 2.784862 5.125626 2.865075 5.172049 4.203215 1.105860 7.553056 10.610363 11.423044 10.767533 9.904764 9.434138 10.544905 8.854798 9.782874 10.758947 11.535909 7.927006 9.558516 9.053591 8.836702 7.067054 4.074430 2.367063 6.194096 4.724183 0.000000 2.133017 6.413747 6.104877 6.710266 5.502104 4.588013 9.155625 10.234899 9.845659 9.166776 7.824772 10.099055 9.257504 7.938468 6.943665 5.623123 4.916609 4.154342 2.813590 5.160975 2.861540 5.189973 4.207779 1.106417 7.574897 10.479818 11.180284 10.842241 10.119589 8.899854 10.230484 8.591341 9.243706 10.134036 11.022749 8.284264 10.007559 9.239359 8.958239 7.278669 3.681326 2.321667 6.204508 4.715336 1.812936 0.000000 2.044781 6.838266 5.764847 5.626214 4.568397 4.118792 7.946667 9.184954 8.459275 7.940351 6.705756 9.276692 7.706522 6.917023 6.089394 4.830495 4.696695 4.444699 3.339418 5.732922 3.941296 6.107155 5.343733 1.099439 8.162048 9.449669 10.063806 9.438325 8.783839 7.840067 8.970330 7.251367 8.538582 9.319633 10.272751 6.734792 8.399623 7.650236 7.921422 6.545398 3.296269 3.635553 7.188395 6.022262 1.806030 1.804655 0.000000 6.401415 2.132878 4.456665 9.438245 8.283777 6.043330 11.020526 11.272969 11.554630 12.009969 9.560683 11.067125 11.653453 8.530079 7.196644 7.088467 4.731182 4.097685 5.121542 2.771264 5.178307 2.855990 4.200817 7.565344 1.106728 10.787587 12.357333 12.603028 11.065215 11.858667 13.027235 12.048055 10.042024 11.757152 11.418789 10.705091 12.162209 12.341236 8.893307 6.419177 6.492465 6.201846 2.348790 4.719127 7.587754 7.823214 8.408353 0.000000 6.835449 2.041543 4.188255 8.823549 7.805154 5.777403 10.181263 10.210222 10.810386 11.234087 8.803208 9.892176 11.138085 7.726277 6.504668 6.588830 4.621564 4.436691 5.715105 3.318632 6.098213 3.928439 5.330526 8.162944 1.099305 9.678637 11.278715 11.799895 10.276289 11.034664 12.200377 11.427911 8.877717 10.632005 10.113577 10.290118 11.692504 11.865249 7.992411 5.706500 6.376110 7.179313 3.622911 6.007214 8.398029 8.419574 8.876869 1.804057 0.000000 6.403395 2.135797 4.875551 9.202536 8.040071 5.925989 10.891104 11.039559 11.654337 11.758491 9.442330 10.592078 11.881727 8.555471 7.259378 6.988782 4.852022 4.142173 5.130547 2.800885 5.167815 2.850179 4.185884 7.569665 1.107576 10.659899 12.137216 12.673330 11.261524 11.445570 12.782394 11.864951 9.517568 11.191652 10.899996 10.979164 12.525763 12.487519 9.012770 6.644412 6.252668 6.180925 2.317109 4.691186 7.805139 7.614399 8.414940 1.812126 1.805476 0.000000 C19H25N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:12,13,10,24,25,8,9,23,21,22,14,15,19,20,11,16,18,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(13,14)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1/rA:50OOO1N2N2NCCCCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s7;s7;s4s7;s8;s9;s11;s14;s5s6s15;s3s6;s17;s1s18;s2s18;s19;s20;s21s22;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s6;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4430294 0.0907150 0.0815848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 15909 LenP2D= 48283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1126.96336328906 -1126.85497674672 0.108386542339 -1127.20512831045 -0.350151563724 -1127.34859440508 -0.143466094636 -1127.42682534645 -0.078230941365 -1127.43543523883 -0.008609892385 -1127.43670647508 -0.001271236248 -1127.43691507005 -0.000208594969 -1127.43694104517 -0.000025975117 -1127.43702059036 -0.000079545197 -1127.43701966947 0.000000920894 -1127.43702108094 -0.000001411474 -1127.43702117040 -0.000000089462 -1127.43702124636 -0.000000075961 -1127.43702125283 -0.000000006463 -1127.43702125328 -0.000000000453 -1127.43702125333 -0.000000000054 -1127.43702125337 -0.000000000037 -1127.43702125 18 1.121912369506e+03 -6.912135060720e+03 2.520777581576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 2818572288 MDV= 1798995114 LenX= 1798995114 LenY= 1798904673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933857. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 6.50D+02 9.91D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.15D+02 2.41D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.27D-01 8.20D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 3.09D-04 1.59D-03. 88 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.47D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.80D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.64D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.158 -5.162 245.081 -3.969 -15.659 159.873 580.296 -11.535 480.950 -5.600 -86.950 287.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4340.500S Sat Sep 2 05:10:51 2017 -18.81036 -18.79665 -18.73379 -14.03028 -14.02035 -14.01945 -10.00863 -9.98459 -9.98098 -9.97821 -9.96276 -9.95415 -9.93623 -9.92674 -9.92421 -9.92133 -9.91833 -9.91425 -9.91232 -9.91161 -9.88957 -9.88957 -9.87386 -9.87378 -9.86419 -0.98593 -0.97784 -0.94921 -0.92524 -0.85446 -0.78851 -0.76435 -0.73651 -0.71724 -0.70506 -0.69691 -0.67057 -0.65088 -0.64382 -0.63218 -0.60659 -0.60316 -0.57360 -0.56863 -0.54158 -0.53051 -0.52921 -0.50337 -0.49187 -0.48828 -0.46530 -0.45063 -0.44931 -0.44316 -0.42724 -0.42070 -0.41752 -0.41358 -0.40624 -0.39924 -0.39070 -0.38529 -0.38089 -0.37464 -0.37017 -0.36538 -0.36226 -0.35738 -0.34772 -0.34607 -0.34281 -0.33569 -0.33349 -0.31254 -0.31060 -0.30811 -0.30114 -0.29673 -0.28950 -0.28694 -0.28501 -0.27984 -0.27457 -0.26765 -0.26712 -0.25652 -0.24843 -0.21371 -0.20447 -0.20101 -0.19877 -0.17403 -0.07806 -0.07164 -0.04048 -0.03099 0.00415 0.02172 0.04522 0.07801 0.07946 0.08101 0.08562 0.08819 0.09690 0.09977 0.11129 0.11264 0.11987 0.12700 0.12980 0.13582 0.13720 0.14284 0.14402 0.14680 0.15246 0.15831 0.15924 0.16002 0.16184 0.16491 0.16675 0.17413 0.17716 0.18043 0.18657 0.18922 0.19567 0.19664 0.19963 0.20687 0.21559 0.21600 0.21798 0.22361 0.22395 0.22582 0.23161 0.23183 0.23577 0.23697 0.25109 0.25457 0.25921 0.26781 0.27277 0.27850 0.27938 0.28245 0.28680 0.29436 0.29791 0.29984 0.30622 0.31463 0.31899 0.32073 0.32491 0.33874 0.34332 0.34911 0.35576 0.35781 0.35878 0.36621 0.37325 0.37623 0.38369 0.38636 0.38986 0.39243 0.39365 0.39913 0.40317 0.41152 0.41476 0.41931 0.43410 0.43913 0.44303 0.44801 0.45700 0.46149 0.46558 0.47575 0.48181 0.49372 0.50265 0.51221 0.51830 0.52390 0.53242 0.53475 0.54309 0.55265 0.56165 0.57397 0.59006 0.59983 0.60444 0.60940 0.61320 0.63370 0.64611 0.64684 0.65889 0.66379 0.68029 0.69180 0.69802 0.71052 0.72284 0.75277 0.76846 0.78729 0.79242 0.80244 0.82084 0.83696 0.85195 0.85843 0.86948 0.88064 0.88189 0.91576 0.92008 0.93841 0.94521 0.94620 0.95353 0.96645 0.98315 0.99408 1.00863 1.01796 1.02768 1.04276 1.04738 1.05246 1.05933 1.06238 1.08180 1.09220 1.10086 1.10678 1.11104 1.11410 1.12245 1.12919 1.13956 1.15948 1.16351 1.17220 1.18901 1.19355 1.19849 1.22074 1.23088 1.23831 1.27200 1.29127 1.31425 1.32512 1.34774 1.37597 1.42702 1.43919 1.45198 1.46697 1.50476 1.58195 1.71571 1.75616 1.81586 22.27476 22.37598 22.49875 22.50996 22.51555 22.52475 22.55882 22.58879 22.59620 22.61244 22.61400 22.64389 22.64681 22.66871 22.69151 22.70845 22.72716 22.75588 22.77746 31.46841 31.52965 31.59744 41.53609 41.56280 41.57224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319428 -0.235473 -0.240653 -0.071857 -0.159100 -0.395615 0.279661 -0.373544 -0.372268 -0.769112 0.045301 -0.718986 -0.719092 -0.253294 -0.282302 0.159734 0.151476 -0.021171 0.295839 0.248309 -0.381425 -0.388210 -0.220035 -0.528897 -0.536358 0.186937 0.199164 0.199009 0.188091 0.233815 0.191474 0.235066 0.229677 0.225695 0.210796 0.230056 0.210917 0.225103 0.236759 0.308766 0.371222 0.244942 0.245493 0.226694 0.229034 0.224928 0.256882 0.224175 0.253115 0.218688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C C C C C C C C C C -0.319428 -0.235473 -0.240653 -0.071857 -0.159100 -0.024393 0.279661 0.012557 0.014832 -0.108757 0.045301 -0.052819 -0.053015 -0.016535 0.026464 0.159734 0.151476 -0.021171 0.295839 0.248309 -0.136483 -0.142717 0.006658 0.181947 0.159620 0.00000 1.60496932e+00 6.52533126e-02 7.59305623e-03 3.71158295e+02 -5.16214455e+00 2.45081366e+02 -3.96902442e+00 -1.56590908e+01 1.59873175e+02 -3.3678 -0.0010 -0.0009 -0.0009 1.7079 4.6223 18.1884 19.8652 35.5522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1580 19.7510 35.5258 46.6266 49.2678 64.1568 80.1010 88.0927 97.9646 107.5958 122.8658 135.0565 156.8338 174.8097 184.6387 190.3472 211.0989 221.2951 223.6533 231.7125 239.9705 271.4345 277.8343 290.7862 301.2305 323.7524 330.7246 352.3594 356.3432 361.3702 381.4017 402.2641 404.6988 459.3553 478.8404 500.1100 501.9588 525.5014 577.9574 579.6813 602.3425 607.0193 634.0934 670.6780 684.7682 719.0863 738.5640 751.6111 767.4759 774.5118 786.2080 798.5852 825.7993 841.1331 846.3508 855.5785 861.4861 879.0918 883.2007 953.9830 968.8990 985.8404 987.3418 999.2768 1005.6140 1012.6583 1040.0990 1042.3690 1071.6998 1077.7285 1081.1183 1094.0136 1108.0464 1113.3453 1115.8365 1135.5844 1148.6148 1151.2798 1157.3343 1165.9787 1188.1351 1196.3556 1210.3868 1230.3372 1242.2292 1254.1003 1254.9164 1262.0876 1310.0671 1317.1145 1335.0029 1357.6677 1363.3324 1376.1761 1390.1114 1392.8109 1397.0332 1423.0434 1435.9255 1448.4732 1453.4842 1456.2513 1465.0478 1467.3125 1469.3325 1470.0861 1472.6413 1474.9688 1477.2825 1477.8750 1485.9799 1487.1500 1497.3399 1499.4807 1538.9429 1571.4968 1580.2486 1592.4290 1610.0801 2960.7162 2962.3921 2966.4683 2972.2801 2983.8865 2984.9035 2989.1588 3011.2626 3018.3651 3053.1999 3066.3948 3072.3528 3073.3113 3084.7133 3086.4011 3089.6156 3108.6755 3131.4083 3133.8342 3140.5361 3144.5702 3172.9960 3181.9883 3194.8375 3447.4328 3.6499 4.7177 5.3609 4.6128 4.4834 3.0851 2.6280 2.3565 4.4637 4.4650 2.8030 2.7033 4.1043 2.8108 1.8159 2.6210 1.1474 2.6658 3.9608 1.4354 1.1780 1.5401 2.2885 2.2087 3.3150 2.2880 4.1821 3.3095 4.6413 3.7546 3.8431 5.7131 5.0271 3.7609 4.4184 4.0059 3.4556 4.5290 3.7412 3.0824 4.6707 4.9304 8.1150 4.7885 3.6792 3.1448 1.9153 1.7342 1.3520 1.3911 3.1040 4.3102 6.4359 1.4525 1.8588 1.7395 6.1920 5.3213 1.9101 1.3108 1.7129 7.6908 4.5367 1.3486 1.8484 1.4408 1.6187 4.5468 1.5519 5.4506 2.9262 2.2197 1.2588 1.3956 1.5849 1.9817 1.3568 2.1716 3.4441 1.6429 2.7594 1.1696 2.5523 2.2235 2.1912 1.8604 1.3257 5.1091 1.4708 1.6375 1.4419 3.7197 3.0830 10.2257 1.2446 1.2070 1.2001 1.3967 1.3601 1.8238 1.0610 1.7624 1.0632 1.0608 1.0667 1.0585 1.0684 1.0539 1.1806 1.0436 1.0633 1.0629 1.0965 2.1934 3.8891 6.3439 5.9239 6.4537 6.1721 1.0595 1.0331 1.0590 1.0323 1.0366 1.0364 1.0405 1.1008 1.0999 1.1040 1.1046 1.0991 1.0989 1.0998 1.0993 1.0954 1.0979 1.0994 1.1005 1.0879 1.0914 1.0911 1.0971 1.0966 1.0763 0.0006 0.0011 0.0040 0.0059 0.0064 0.0075 0.0099 0.0108 0.0252 0.0305 0.0249 0.0291 0.0595 0.0506 0.0365 0.0560 0.0301 0.0769 0.1167 0.0454 0.0400 0.0669 0.1041 0.1100 0.1772 0.1413 0.2695 0.2421 0.3472 0.2889 0.3294 0.5447 0.4851 0.4676 0.5969 0.5903 0.5130 0.7369 0.7363 0.6103 0.9984 1.0704 1.9224 1.2690 1.0165 0.9581 0.6155 0.5772 0.4692 0.4916 1.1304 1.6195 2.5859 0.6055 0.7845 0.7502 2.7076 2.4229 0.8779 0.7029 0.9474 4.4039 2.6057 0.7934 1.1013 0.8705 1.0318 2.9107 1.0502 3.7300 2.0151 1.5653 0.9106 1.0192 1.1627 1.5057 1.0547 1.6959 2.7180 1.3160 2.2951 0.9863 2.2031 1.9830 1.9922 1.7239 1.2300 4.7948 1.4873 1.6737 1.5141 4.0397 3.3762 11.4101 1.4170 1.3796 1.3800 1.6665 1.6523 2.2545 1.3207 2.2020 1.3445 1.3456 1.3568 1.3478 1.3652 1.3509 1.5180 1.3429 1.3833 1.3850 1.4485 2.9058 5.4268 9.2306 8.7158 9.6423 9.4271 5.4720 5.3417 5.4908 5.3731 5.4376 5.4404 5.4774 5.8810 5.9041 6.0633 6.1194 6.1128 6.1156 6.1657 6.1699 6.1605 6.2513 6.3514 6.3679 6.3220 6.3585 6.4722 6.5445 6.5948 7.5364 0.4228 1.0038 1.7540 1.4098 2.4175 7.3574 5.4644 0.0061 2.9844 1.3174 5.6430 3.8826 0.2051 0.3531 0.1654 2.3972 0.1803 3.9112 8.3917 0.3259 0.9301 0.0342 2.9783 1.9071 11.5138 0.2012 4.2750 0.2641 0.5901 1.2372 1.2890 1.4301 0.2792 2.2588 3.7570 9.9404 2.2173 3.6327 3.0697 7.2023 5.9928 15.8858 0.3442 5.0327 4.1659 27.7408 62.5067 6.4228 3.2061 23.7207 1.5760 63.9977 24.9470 0.6220 2.1456 19.2677 5.0243 37.5286 19.5730 0.5308 2.8377 26.7041 8.3098 2.8568 11.8882 26.6519 7.3405 37.0553 0.0663 254.1093 2.8114 14.4622 0.1522 1.4262 2.1561 27.2838 4.3727 5.8009 22.2136 2.0890 7.0604 7.1638 109.9692 7.5329 176.7719 10.9038 4.0681 13.6450 0.5054 20.2529 12.8766 206.6739 1.9226 15.6391 7.7363 27.9627 18.8214 69.7171 6.8088 23.6876 1.4274 122.8689 3.7497 2.0267 8.1156 24.7728 16.5953 2.9305 0.7398 0.7457 15.4638 13.1841 81.1328 970.3129 8.9309 89.9800 96.6619 42.7907 266.3899 4.8889 78.5047 78.9008 57.9665 40.6117 16.3491 38.7021 0.0688 70.9274 42.9735 36.3963 37.0625 59.3402 13.7691 101.5947 29.3626 22.5375 17.1643 13.8228 6.2861 15.2297 11.2820 14.0289 5.3095 83.3698 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.11 0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.04 0.05 0.00 0.04 0.05 0.00 0.02 0.02 0.00 0.00 0.01 0.02 0.03 -0.11 -0.03 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